Implementation of GeoDiff: a Geometric Diffusion Model for Molecular Conformation Generation (ICLR 2022).

An End-to-End Framework for Molecular Conformation Generation via Bilevel Programming (ICML'21)

🧪 Learning Neural Generative Dynamics for Molecular Conformation Generation (ICLR 2021)

A Group Symmetric Stochastic Differential Equation Model for Molecule Multi-modal Pretraining, ICML'23

Some Rosetta Scripts that allow for various simple tasks

Structural Analysis of Porphyrinoids & Corrinoids

lich-test is an analysis tool for ice conformation classification.

📐 Implementation of the c-RMSD and d-RMSD algorithms

Reconstruction of 3D conformation of chromatin fiber using single cell Hi-C data

2 homeworks for "Algorithms in Structural Biology" Master course of Data Science and Information Technologies (DSIT)

Angular prevent from leaving page

Data set (DUDE+ Diverse) and scripts from the article: On the relevance of query definition in the performance of 3D ligand-based virtual screening

This Repository contains my companion scripts to PorphyStruct. Feel free to use, steal some code or do whatever you like 😎

Calculate τたう (Tau) Values (Geometry Index) for 4- and 5-coordinate complexes.